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We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

Band structure and Dirac degeneracy are essential features of sonic crystals/acoustic metamaterials to achieve advanced control of exciting wave effects. In this work, we explore a deep learning approach for the design of phononic crystals with desired dispersion. A plane wave expansion method is utilized to establish the dataset relation between the structural parameters and the energy band features. Subsequently, a multilayer perceptron model trained using the dataset can yield accurate predictions of wave behavior. Based on the trained model, we further impose a re-learning process around a targeted frequency, by which Dirac degeneracy and double Dirac degeneracy can be embedded into the band structures. Our study enables the deep learning approach as a reliable design strategy for Dirac structures/metamaterials, opening up the possibilities for intriguing wave physics associated with Dirac cone. [ABSTRACT FROM AUTHOR]

Lennard-Jones potential parameters have been determined for the interlayered interaction in 12 elemental layered crystals. The layered crystals include corrugated borophene, buckled honeycomb structures with elements from the group IV (Si, Ge, and Sn) and group V (P, As, Sb, and Bi), as well as four puckered structures in the aw-phase (Sb and Bi) and sw-phase (P and As). We first calculated the minimal interfacial energy and the interlayer equilibrium distance for two typical shifted stackings, AA and AB, for every bilayer crystal using the density functional theory with a long-range dispersion correction. Then, we use the Lennard-Jones potential and the corresponding derivative to graphically match the calculated adhesion energy and the zero resultant force along the out-of-plane direction, determining the energy parameter and the size parameter for both stackings. The Lennard-Jones model with the obtained parameters can be in good agreement with the first-principles calculations for the AA and AB stackings in describing the relationship between the interfacial energy and the interlayer distance, and the Lennard-Jones parameters for the other stackings are directly determined according to Lorentz–Berthelot combining rules. The parameters can be applied in molecular dynamics simulations for the interfacial effect of elemental layered materials such as mechanical peeling and interlayer friction, as well as stacking formation, and the analytical method can be extended to determine the parameters of the Lennard-Jones potential for the compound layered crystals and the interlayer heterojunction structures. [ABSTRACT FROM AUTHOR]

Over 2300 years ago, the discovery of tourmaline led to the understanding of pyroelectric properties, which opened new doors to various applications of pyroelectric crystal, such as neutron and x-ray generation, energy harvesting, mass spectrometry, high-voltage sources, and more. In the last two decades, researchers have carried out extensive research and development to select components and materials and innovate the design and construction of the pyroelectric neutron generator (PNG). This manuscript investigates the process and history of the PNG's development. It explains the physics governing pyroelectric crystals and the method of producing neutrons in a comprehensive and straightforward manner. Although PNGs have a lower yield and shorter lifetime compared to other neutron generators, they are still significant for research purposes due to their lack of need for an external high-voltage power supply, lower cost, smaller size, and safety. The main objective of this manuscript is to bring more attention to the research and development of PNGs. In recent years, new methods have been introduced that reduce the amount of neutron flux required for various applications. This has raised hope for the progress of commercial and industrial use of PNGs in the near future. The manuscript mentions some research cases that represent the future perspective of PNG development. Furthermore, the challenges faced by PNGs can be handled more efficiently with the utilization of generative learning algorithms and improvements in the components/mechanisms used for PNG design. [ABSTRACT FROM AUTHOR]

Unscreened (ungated) plasmons in large-area grating-gate AlGaN/GaN heterostructures were studied experimentally by Fourier-transform spectroscopy. Special attention was paid to the recently discovered THz plasmonic crystal modes observed at totally depleted gated regions when plasma oscillations were localized only in ungated parts of the grating-gate structures. The frequency of these modes is still gate voltage-dependent in the limited range due to the depletion of the ungated parts located close to the gate edges. Double gate structures with an additional bottom gate were fabricated and studied to improve the gate voltage tunability of the unscreened plasmons. Since this gate is located deep below the channel, the plasmons behaved as ungated ones, but their frequency still could be tuned by this bottom gate. We show that the combined effect of the top and bottom gates allows the efficient tuning of terahertz frequencies of unscreened modes in the grating-gate AlGaN/GaN plasmonic crystals. [ABSTRACT FROM AUTHOR]

III-nitrides have fomented a revolution in the lighting industry and are poised to make a huge impact in the field of power electronics. In the III-nitride family, the crystal growth and use of hexagonal BN (h-BN) as an ultrawide bandgap (UWBG) semiconductor are much less developed. Bulk crystals of h-BN produced by the high-temperature/high-pressure and the metal flux solution methods possess very high crystalline and optical qualities but are impractical to serve as substrates or for device implementation as their sizes are typically in millimeters. The development of crystal growth technologies for producing thick epitaxial films (or quasi-bulk or semi-bulk crystals) in large wafer sizes with high crystalline quality is a prerequisite for utilizing h-BN as an UWBG electronic material. Compared to traditional III-nitrides, BN has another unique application as solid-state neutron detectors, which however, also require the development of quasi-bulk crystals to provide high detection efficiencies because the theoretical efficiency (ηi) relates to the detector thickness (d) by η i = 1 − e − d λ , where λ denotes the thermal neutron absorption length which is 47 μm (237 μm) for 10B-enriched (natural) h-BN. We provide an overview and recent progress toward the development of h-BN quasi-bulk crystals via hydride vapor phase epitaxy (HVPE) growth and the attainment of thermal neutron detectors based on 100 μm thick 10B-enriched h-BN with a record efficiency of 60%. The thermal neutron detection efficiency was shown to enhance at elevated temperatures. Benchmarking the crystalline and optical qualities of h-BN quasi-bulk crystals with the state-of-the-art mm-sized bulk crystal flakes and 0.5 μm thick epitaxial films identified that reducing the density of native defects such as vacancies remains the most critical task for h-BN quasi-bulk crystal growth by HVPE. [ABSTRACT FROM AUTHOR]

Since the 1940s, it has been known that diffusion in crystalline solids occurs due to lattice defects. The diffusion of defects can have a great impact on the processing and heat treatment of materials as the microstructural changes caused by diffusion can influence the material qualities and properties. It is, therefore, vital to be able to control the diffusion. This implies that we need a deep understanding of the interactions between impurities, matrix atoms, and intrinsic defects. The role of density functional theory (DFT) calculations in solid-state diffusion studies has become considerable. The main parameters to obtain in defect diffusion studies with DFT are formation energies, binding energies, and migration barriers. In particular, the utilization of the nudged elastic band and the dimer methods has improved the accuracy of these parameters. In systematic diffusion studies, the combination of experimentally obtained results and theoretical predictions can reveal information about the atomic diffusion processes. The combination of the theoretical predictions and the experimental results gives a unique opportunity to compare parameters found from the different methods and gain knowledge about atomic migration. In this Perspective paper, we present case studies on defect diffusion in wide bandgap semiconductors. The case studies cover examples from the three diffusion models: free diffusion, trap-limited diffusion, and reaction diffusion. We focus on the role of DFT in these studies combined with results obtained with the experimental techniques secondary ion mass spectrometry and deep-level transient spectroscopy combined with diffusion simulations. [ABSTRACT FROM AUTHOR]

Zinc germanium diphosphide (ZnGeP2) is a ternary semiconductor best known for its nonlinear optical properties. A primary application is optical parametric oscillators operating in the mid-infrared region. Controlled donor doping provides a method to minimize the acceptor-related absorption bands that limit the output power of these devices. In the present study, a ZnGeP2 crystal is doped with selenium during growth. Selenium substitutes for phosphorus and serves as a deep donor. Significant concentrations of native defects (zinc vacancies, germanium-on-zinc antisites, and phosphorous vacancies) are also present in the crystal. Electron paramagnetic resonance (EPR) is used to establish the atomic-level model for the neutral charge state of the selenium donor. The S = 1/2 signal from the neutral donors is produced at 6 K by illuminating with 633 nm light (electrons excited from doubly ionized Zn vacancies convert Se P + donors to Se P 0 donors). A g matrix, with principal values of 2.088, 2.203, and 1.904, is extracted from the angular dependence of the EPR spectrum. The principal-axis direction associated with the 1.904 principal value is close to a Se–Ge bond. This indicates an asymmetric distribution of unpaired spin density around the selenium ion and thus predicts the deep donor behavior. [ABSTRACT FROM AUTHOR]

The trap centers have a significant impact on the electronic properties of lead tungstate (PbWO4), suggesting their crucial role in optoelectronic applications. In the present study, we investigated and revealed the presence of shallow trap centers in PbWO4 crystals through the utilization of the thermally stimulated current (TSC) method. TSC experiments were performed in the 10–280 K range by applying a constant heating rate. The TSC spectrum showed the presence of a total of four peaks, two of which were overlapped. As a result of analyzing the TSC spectrum using the curve fit method, the activation energies of revealed centers were found as 0.03, 0.11, 0.16, and 0.35 eV. The trapping centers were associated with hole centers according to the comparison of TSC peak intensities recorded by illuminating the opposite polarity contacts. Our findings not only contribute to the fundamental understanding of the charge transport mechanisms in PbWO4 crystals but also hold great promise for enhancing their optoelectronic device performance. The identification and characterization of these shallow trap centers provide valuable insights for optimizing the design and fabrication of future optoelectronic devices based on PbWO4. [ABSTRACT FROM AUTHOR]

We explore piezooptic and photoelastic properties of Ca3Ga2Ge4O14 (CGG) crystals. A Mach–Zehnder interferometry technique is utilized to determine a complete set of the piezooptic tensor constants πim, with particular attention to the measurement accuracy, reliability, and uncertainty resolution in the piezooptic measurements. For these reasons, independent piezooptic constants or their combinations were determined by performing interferometric measurements for different geometries of piezooptic coupling using samples of both principal (direct) and non-principal (X/45°) crystallographic cuts. Basing on the results of piezooptic measurements, a complete set of photoelastic tensor constants pim and the acousto-optic performance (figure of merit M2) of CGG crystals were evaluated. The obtained piezooptic, photoelastic, and acousto-optic characteristics of CGG crystals are compared with those of other crystals of the langasite group, langasite and CTGS (Ca3TaGa3Si2O14). A comparative analysis reveals a correlation between the values of the piezooptic or photoelastic constants and the lattice parameters for this group of crystals. High optical quality and optical transparency in the UV region of the spectrum up to 260 nm together with extremely high mechanical resistance to uniaxial compression (≤2000 kg/cm2) opens up the possibility for specific application of CGG crystal as an optical material for piezooptic sensors of high uniaxial compression. The presented piezooptic interference technique along with methodological and metrological approaches paves the way for accurate and unambiguous characterization of photoelastic crystal materials of trigonal symmetry. [ABSTRACT FROM AUTHOR]

In this study, the basic properties of Ba2AgSi3 were investigated in detail from both experimental and computational viewpoints. Polycrystalline Ba2AgSi3 formed by an arc-melting apparatus under an argon atmosphere was ground into powders, and then powder samples were sintered using the spark plasma sintering method. Both n-type and p-type samples were obtained. This may be due to a slight deviation from the stoichiometric composition. The energy bandgap of Ba2AgSi3 was measured to be around 0.17 eV from the temperature dependence of electrical conductivity and was in agreement with that by first-principles calculations. Sintered samples exhibited a high Seebeck coefficient of −273 μV K−1 and a high power factor of 0.38 mW m−1 K−2 at 307 K for n-type samples. They were 217 μV K−1 and 0.23 mW m−1 K−2, respectively, at 320 K for p-type samples. The electronic structures of impurity-doped Ba2AgSi3 were also discussed using first-principles calculations to investigate the insertion site of impurity atoms. The calculations suggest that the substitution of B (P) at any Si site shifts the Fermi level and transforms it into p-type (n-type) semiconductors. On the other hand, substitution of Ba or Ag sites with B or P is unlikely to occur in terms of formation energy. [ABSTRACT FROM AUTHOR]

When a cubic lattice is confined by a surface layer, the effective thermoelastic properties can be tailored by the prestress produced by the surface. The thermal expansion coefficient, temperature derivative of elasticity, and the equation of state (EOS) of the solid depend on the potential of each bond and the lattice structure, which can be predicted by the recently developed singum model. This paper first uses a granular lattice confined by a spherical shell to demonstrate singum modeling of the thermoelastic behavior of the cubic lattices and then extends it to atomic crystal lattices by considering the surface tension and long-range interactions. Given the elasticity and the EOS of a cubic crystal, the interatomic potential can be inversely derived. As the bond length changes with thermal expansion and pressure, the singum model predicts the temperature- and pressure-dependent elasticity. Using the orientational average, isotropic elastic constants can be obtained for polycrystals. The case study of copper (Cu) demonstrates the versatility of the model for different cubic lattices and predicts the experimental results of pressure- and temperature-dependent elasticity. The singum model is general for different lattice types and EOS forms and provides clear physical and mechanical meanings to correlate the interatomic potential, EOS, and elasticity in the closed-form formulation, which is very useful in engineering design and analysis of metal structural members in fire, geothermal, and space applications without the needs of large-scale numerical simulations. [ABSTRACT FROM AUTHOR]

TiO2 and SrTiO3 are stable and efficient materials for photoelectrochemical (PEC) water splitting. PEC activity is influenced by carrier recombination in crystals of these materials. In this study, we analyzed the effect of dislocations on carrier recombination in TiO2 and SrTiO3 using microwave photoconductive decay measurements on polished and unpolished faces. The apparent slow decay in the unpolished face implies that dislocations trap minority carriers. Based on the different dependences of the injected photon density and temperature, the recombination processes in the polished and unpolished faces differ. A high concentration of oxygen vacancies or hydroxyl in the unpolished face of SrTiO3 was observed by x-ray photoelectron spectroscopy, and dislocations in the unpolished faces of both materials were observed using transmission electron microscopy. Additionally, we found that the photocurrent duration in the unpolished faces was shorter than that in the polished faces for both TiO2 and SrTiO3, confirming that dislocations inhibited photoelectrochemical activity. [ABSTRACT FROM AUTHOR]

The potential of KD 2 PO 4 (or DKDP) crystal as a terahertz generator is demonstrated, despite its extremely strong terahertz absorption. By combining the Cherenkov radiation scheme and surface-emitting geometry, femtosecond Ti:sapphire laser pulses of ∼ 200 − 300 μ J energy were converted to broadband (∼ 4 THz bandwidth) terahertz transients with the efficiency of ∼ 8 × 10 − 6 . The transients produced electro-optic signals of a ∼ 0.15 modulation depth and ∼ 10 3 dynamic range in a 1-mm thick ZnTe detector crystal. This suggests DKDP as a potential generator crystal for terahertz time-domain spectroscopy. From our measurements, we estimated the nonlinear coefficient d 36 ≈ 3 pm/V of DKDP for optical rectification, which is an order of magnitude larger than the value known from second-harmonic-generation experiments. At the same time, the obtained value of d 36 is an order of magnitude smaller than the value calculated from the clamped electro-optic coefficient r 63 for the MHz frequency range. At high pump intensities, we observed multiple filamentation of the pump beam and white light generation, spatially separated from terahertz generation. [ABSTRACT FROM AUTHOR]

Nickel-doped β-Ga2O3 crystals were investigated by optical absorption and photoconductivity, revealing Ni-related deep levels. The photoconductivity spectra were fitted using the phenomenological Kopylov and Pikhtin model to identify the energy of the zero-phonon transition (thermal ionization), Franck–Condon shift, and effective phonon energy. The resulting values are compared with the predicted ones by first-principle calculations based on the density functional theory (DFT). An acceptor level (0/−) of 1.9 eV and a donor level (+/0) of 1.1 eV above the valence band minimum are consistently determined for NiGa, which preferentially incorporates on the octahedrally coordinated Ga site. Temperature-dependent resistivity measurements yield a thermal activation energy of ∼2.0 eV that agrees well with the determined Ni acceptor level. Conclusively, Ni is an eminently suitable candidate for compensation doping for producing semi-insulating β-Ga2O3 substrates due to the position of the acceptor level (below and close to the mid-bandgap). [ABSTRACT FROM AUTHOR]

When an impurity with a light mass is inserted into a crystal, it can undergo a high-frequency oscillation referred to as a local vibrational mode (LVM). A Fermi resonance may occur between the LVM and lower-frequency modes of the defect. The LVM may also interact with phonons or the electromagnetic field. Understanding these interactions can help model and control diffusion, defect reactions, and thermal conductivity. LVMs have been probed in semiconductors using pressure and alloying as experimental parameters, resulting in anticrossing between localized and extended vibrational modes. These types of vibrational interactions could play an important role in the stability and thermal properties of organic–inorganic hybrid semiconductors. The coupling between an LVM and electromagnetic wave yields an "LVM polariton," an excitation that has significant vibrational and electric-field amplitudes. [ABSTRACT FROM AUTHOR]

Brillouin light scattering is a versatile measurement technique of the dispersion of bulk acoustic phonons in amorphous and crystalline solids. It allows contactless and non-destructive characterization of the relevant material tensors of optically transparent materials, provided that the optical refraction indices, and in addition the dielectric tensor for piezoelectric materials, are known beforehand. The complete estimation of the anisotropic material tensors is often performed using many different crystal orientations, and hence different samples of the same crystal. In this paper, we consider the problem of measuring those tensors using a single sample of an anisotropic single crystal with trigonal symmetry. A complete measurement requires sufficient experimental diversity in the phonon wavevectors when sampling the phonon velocity surfaces, hence the consideration of a large number of directions away from crystallographic axes. We estimate all six independent elastic constants of non-piezoelectric sapphire ( 3 ¯ m point group) with a single X-cut wafer and the six independent elastic constants together with the four independent piezoelectric constants of piezoelectric lithium niobate (3 m point group) with a single Y-cut wafer. The estimated tensors are in close agreement with those reported in the literature based on resonant ultrasonic techniques. [ABSTRACT FROM AUTHOR]

The combination of optical and mechanical properties of calcium lanthanum sulfide (CLS) makes it an attractive material for optical applications. CLS is a γ -phase La2S3/CaS solid solution above 50:50 La2S3/CaS. Experiments have characterized the effect of composition on the structural, thermal, and optical properties. However, the effect of impurities and other defects, such as porosity, on resulting properties is difficult to deconvolute. We used the density functional theory (DFT) simulations to characterize the effect of La2S3/CaS relative fractions on structural, electronic, mechanical, and vibrational properties of single crystalline CLS solid solutions. We find a decrease in the stiffness with CaS fraction and confirm the experimentally observed increase in the lattice parameter with La2S3 fraction. We also characterized the point defects, including sulfur vacancies, oxygen substituting sulfur, oxygen, and sulfur impurities on lanthanum sublattice vacant sites, and sulfur substituting calcium (vS, OS, OLa, and SLa, respectively). Our defect studies in 90:10 CLS find the neutral charge state configuration to be energetically favorable for all tested configurations except for the sulfur vacancies (vS). [ABSTRACT FROM AUTHOR]

The material dependence of phonon-polariton-based in-plane thermal conductance is investigated by examining systems composed of air and several wurtzite and zinc-blende crystals. Phonon-polariton-based thermal conductance varies by over an order of magnitude (∼ 0.5 – 60 nW/K), which is similar to the variation observed in the materials corresponding to bulk thermal conductivity. Regardless of the material, phonon-polaritons exhibit similar thermal conductance to that of phonons when layers become ultrathin (∼ 10 nm), suggesting the generality of the effect at these length-scales. A figure of merit is proposed to explain the large variation of in-plane polariton thermal conductance that is composed entirely of easily predicted and measured optical phonon energies and lifetimes. Using this figure of merit, in-plane phonon-polariton thermal conductance enlarges with increases in (1) optical phonon energies, (2) splitting between transverse and longitudinal mode pairs, and (3) phonon lifetimes. [ABSTRACT FROM AUTHOR]

A review of the structural, elastic, and thermodynamic properties of cubic and hexagonal ScxAl1−xN crystals over the range of possible random alloys is provided. Based on measured and simulated lattice and internal cell parameters of NaCl (B1), CsCl (B2), and α-ZnS (B3) type cubic ScxAl1−xN lattices as well as of β-ZnS (B4), lh-MgO (Bk), and NiAs (B81) type hexagonal ScxAl1−xN crystals, their atomic positions, distances to nearest neighbor atoms, geometric dimensions of crystal cells, mass density, as well as their average bond length and bond angles are presented in dependence on the alloy composition. The understanding gained about the crystal lattices is used to provide a model for the transitions from the β-ZnS to the lh-MgO or NaCl lattice induced by the alloying of AlN with ScN. Based on published data sets of stiffness coefficients, the compliance coefficients, Young's modulus, shear modulus, Poisson's ratio, compressibility, and the sound velocities are presented in relation to the orientation of representative crystal planes and axes for rock salt, layered hexagonal, and wurtzite ScxAl1−xN crystals. Particular attention is paid to the directional anisotropies of elastic properties of the different crystal lattices if Sc atoms substitute an increasing number of Al atoms. Based on sound velocities determined, an overview of the fundamental thermodynamic properties of cubic and hexagonal ScxAl1−xN alloys is provided, such as the Debye temperature, heat capacity, minimum heat conduction, and melting temperature. [ABSTRACT FROM AUTHOR]

Synchrotron radiation x-ray topography (XRT) in a transmission configuration based on the Borrmann effect (BE) was carried out to observe characteristic dislocation structures and three-dimensional distribution and propagation of dislocations in β-Ga2O3 grown via the edge-defined film-fed growth (EFG) method. Substrates with a range of surface orientations of (001), (010), and (2 ¯ 01) , cut perpendicular or parallel to the ⟨010⟩ growth direction of the EFG, were observed to understand the whole picture of dislocations distributed in the bulk crystals. Using the (001)-oriented substrate, we found characteristic dislocation structures such as dislocation helices, damage-related (001)-plane dislocation networks, and tangled dislocation complexes, which exist universally in EFG crystals but have rarely been reported before. A careful measurement of the dislocation length in BE-XRT images taken with different g-vectors allows us to determine the crystal plane on which a dislocation lies. The BE-XRTs taken from the (010)-oriented and (2 ¯ 01) -oriented substrates suggested that the dislocations propagating along the [010] growth direction were dominant. Most of these b-axis threading dislocations had a Burgers vector of [010] or [001], and they tended to align in the (100) plane. The BE-XRT observations in this study provide valuable knowledge for understanding the structure and character of dislocations in β-Ga2O3. [ABSTRACT FROM AUTHOR]

Cadmium germanium diphosphide (CdGeP2) crystals, with versatile terahertz-generating properties, belong to the chalcopyrite family of nonlinear optical materials. Other widely investigated members of this family are ZnGeP2 and CdSiP2. The room-temperature absorption edge of CdGeP2 is near 1.72 eV (720 nm). Cadmium vacancies, phosphorous vacancies, and germanium-on-cadmium antisites are present in as-grown CdGeP2 crystals. These unintentional intrinsic point defects are best studied below room temperature with electron paramagnetic resonance (EPR) and optical absorption. Prior to exposure to light, the defects are in charge states that have no unpaired spins. Illuminating a CdGeP2 crystal with 700 or 850 nm light while being held below 120 K produces singly ionized acceptors ( V Cd −) and singly ionized donors ( Ge Cd +), as electrons move from V Cd 2 − vacancies to Ge Cd 2 + antisites. These defects become thermally unstable and return to their doubly ionized charge states in the 150–190 K range. In contrast, neutral phosphorous vacancies ( V P 0) are only produced with near-band-edge light when the crystal is held near or below 18 K. The V P 0 donors are unstable at these lower temperatures and return to the singly ionized V P + charge state when the light is removed. Spin-Hamiltonian parameters for the V Cd − acceptors and V P 0 donors are extracted from the angular dependence of their EPR spectra. Exposure at low-temperature to near-band-edge light also introduces broad optical absorption bands peaking near 756 and 1050 nm. A consistent picture of intrinsic defects in II-IV-P2 chalcopyrites emerges when the present CdGeP2 results are combined with earlier results from ZnGeP2, ZnSiP2, and CdSiP2. [ABSTRACT FROM AUTHOR]

The application of rare earth (RE) doped crystals in quantum information processing has attracted more and more attention in the past decade. How to change the clock transitions of RE ion in crystal and control their lifetime of maintaining coherent quantum state is a valuable question. In this work, the trigonal 171Yb3+ centers in lithium niobate (LN) crystal are investigated theoretically to obtain their accurate ground and excited hyperfine sublevels under external magnetic field B by a combined method of density functional theory-based geometric optimization and parametric effective Hamiltonian modeling. An optical clock transition at |B| = 45.73 mT along the c axis of the LN crystal is successfully found by calculation. To show the pressure-dependent behavior of optical clock transition, the variation of such transition under hydrostatic pressure up to 3 GPa is also obtained theoretically. The calculated results show that applying external pressure is an effective way to control these transitions of RE ion doped crystal. Moreover, the optical coherence time T2 at zero magnetic field for 171Yb3+ ion with C3 symmetry in the LN crystal is estimated by our calculations. The calculated results indicate that if the magnetic field noise is 33 μT in the LN crystal, it is possible to find an optical clock transition with long coherence time T2 (≈382 μs) at the zero magnetic field. The present methods of seeking optical clock transition and calculating its coherence time T2 caused by a fluctuating magnetic field noise in the host crystal can be applied to other Kramers RE ions doped materials. [ABSTRACT FROM AUTHOR]

Elastic stability criteria are widely employed to prove the being of the lattice. Sin'ko and Smirnov have reported the applicable criteria under isotropic pressure and given the equations between the elastic constants C ~ i j and C i j under pressure. On this basis, the closed forms of necessary and sufficient conditions for elastic stability in all crystal classes have been presented, which are popular in normal pressure. However, the forms of elastic stability criteria under pressure are still fragmented in various literature studies. Carbon is an element with a rich variety of allotropes, and because of its excellent mechanical and electronic properties, it gains enduring and intense attention, while its phase diagram is poorly known. In order to systematically study the response of various carbon stabilities to pressure and offer some valuable insights into experimental exploration, we derive the total forms of mechanical stability criteria under isotropic pressure and calculate the mechanical stability of 46 carbon allotropes involving seven crystal systems under pressure. [ABSTRACT FROM AUTHOR]

Photochromic diarylethene is known to exhibit reversible photoisomerization under irradiation with ultraviolet (UV) and visible light. Besides reversible optical properties upon light irradiation, a variety of discontinuous morphological changes of the crystals are reported in the literature, such as sudden crystal bending, cracking, and photosalient effects, which are caused simply by UV and visible light irradiation. These morphological phenomena with discontinuities are micro-scale changes caused by photoisomerization of molecules at the nanoscale and lead to the realization of important functions for optical devices. However, the theoretical models behind these phenomena are not well understood. In this paper, we construct a mathematical model that can treat diverse phenomena in a unified model by using swallow-tail catastrophe, a higher-order catastrophe than cusp catastrophe, from the seven elementary catastrophes that can describe discontinuities in the phenomena. By introducing hyperbolic operating curves in the model, the intrinsic properties of the photochromic crystals are represented. The induced morphogenesis, such as bending, cracking, and photosalient effects, are systematically classified by the proposed catastrophe model, which even implies the possibility of unexplored operating conditions of the crystals and explains known phenomena. The proposed catastrophe-theory-based modeling provides a foundation for understanding and discovering the versatile morphogenesis in photochromic crystals. Furthermore, the proposed approach provides a basis for understanding and discovering various morphological changes in photochromic crystals and similar systems. [ABSTRACT FROM AUTHOR]

In this paper, novel nonlocal reformulations of the conventional continuum-based models for modeling the thermoelastic behavior of cubic crystals based on a recently developed lattice particle method are presented. Like molecular dynamics simulation, the lattice particle method decomposes the grain domain into discrete material particles that are regularly packed according to the underlying atomic lattice. Nonlocal interactions are introduced between material particles and top-down approaches are used to relate model parameters to the material physical constants. Three equivalency assumptions are used in the top-down approach, namely, energy equivalency for the mechanical model, heat transfer rate equivalency for the thermal model, and thermal strain equivalency for the thermal-mechanical coupling model. Different from coordinates transformation used in the conventional continuum-based models, lattice rotation is adopted in the lattice particle method to equivalently represent the material anisotropy while explicitly capturing the crystallographic orientation. Two most common Bravais cubic lattices are studied, i.e., the body-centered cubic lattice and the face-center cubic lattice. The validity and prediction accuracy of the developed models are established by comparing the predicted displacements and temperature results with solutions of conventional continuum theories using the finite element method. [ABSTRACT FROM AUTHOR]

When a perturbed periodic oscillation dephases, the system edits it to retrieve the original clock. The inherent clock born during retrieval is the time crystal. Time crystals have been explored for five decades, and only one inherent clock was detected in biological and artificial systems. Only one type of atom is used in those time crystals, but two or more atom types would lead to multi-functional and programmable time crystals. No such concept was ever conceived. Here, we demonstrate a multi-clock time crystal or a polyatomic time crystal in the brain neuron-extracted microtubule nanowire using dielectric resonance and quantum optics experiments. Earlier, one used to artificially reset the phase of an inherent clock to find a time crystal. Instead, we map how a biomaterial spontaneously generates distinct new clocks at many time domains at a time. We observe multiple time-symmetry-breaking events at a time. Moreover, unlike conventional time crystal research, we searched for polyatomic time crystals at least 103 orders lower than the excitation frequency region. Conventional time crystals could be rejected, arguing that inherent clocks born after the breaking of time symmetry are harmonics of the external input, and such an argument will not hold for us. Moreover, quantum experiments revealed a method to synthesize and fuse distinct clocks in one hologram as a polyatomic time crystal and project it like an antenna meters away. The discovery of material-like holographic engineering of polyatomic time crystals would make them useful. [ABSTRACT FROM AUTHOR]

We report experimental results on spin-wave propagation, transmission gap tuning, and mode conversion in straight, curved, and Y-shaped yttrium iron garnet waveguides with magnonic crystals made of submicrometer-wide airgrooves. We observe forbidden frequency gaps with sizes up to 200 MHz in straight waveguides and narrowing of the gaps in curved and Y-shaped waveguides. The spin-wave transmission signal is strongly suppressed inside the gaps and remains high at allowed frequencies for all waveguide types. Using super-Nyquist sampling magneto-optical Kerr effect microscopy, we image symmetric and asymmetric spin-wave interference patterns, the self-focusing of propagating spin waves, and interconversions between width modes with different quantization numbers. [ABSTRACT FROM AUTHOR]

This paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response. [ABSTRACT FROM AUTHOR]

Transition-metal ions (Ni, Cu, and Zn) in β-Ga2O3 crystals form deep acceptor levels in the lower half of the bandgap. In the present study, we characterize the Ni acceptors in a Czochralski-grown crystal and find that their (0/−) level is approximately 1.40 eV above the maximum of the valence band. Both Ni2+ (3d8) and Ni3+ (3d7) acceptors are present in the as-grown crystal. Also present are unintentional Ir3+ (5d6) and Ir4+ (5d5) donors. The neutral Ni3+ acceptors have a low-spin S = 1/2 ground state and are easily monitored with electron paramagnetic resonance (EPR). Principal values of the g matrix for these acceptors are 2.131, 2.138, and 2.233. Although paramagnetic, the singly ionized Ni2+ acceptors are not seen with EPR at X band (9.4 GHz). The Ir4+ donors are monitored with EPR and with infrared absorption spectroscopy. Exposing the Ni-doped β-Ga2O3 crystal to 275 nm light at room temperature increases the concentration of Ni3+ ions and reduces the concentration of Ir4+ ions as electrons move from the acceptors to the donors. After illumination, heating the crystal above 375 °C restores the initial concentrations of the Ni3+ and Ir4+ ions. Broad optical absorption bands peaking near 303 and 442 nm are attributed to the Ni3+ acceptors. [ABSTRACT FROM AUTHOR]

GaN nanostructures are promising for a broad range of applications due to their 3D structure, thereby exposing non-polar crystal surfaces. The nature of the exposed crystal facets, i.e., whether they are a-, m-plane, or of mixed orientation, impacts the stability and performance of GaN nanostructure-based devices. In this context, it is of great interest to control the formation of well-defined side facets. Here, we show that we can control the crystal facet formation at the nanowire sidewalls by tuning the III–V ratio during selective area growth by molecular beam epitaxy. Especially, the N flux serves as a tool for controlling the growth kinetics. In addition, we demonstrate the growth of GaN nanofins with either a- or m-plane side facets. Based on our observations, we present the underlying nanostructure growth mechanisms. Low temperature photoluminescence measurements show a correlation of the formation of structural defects like stacking faults with the growth kinetics. This article demonstrates the controlled selective epitaxy of GaN nanostructures with defined crystal side facets on large-scale available AlN substrates. [ABSTRACT FROM AUTHOR]

Using high-frequency electron paramagnetic resonance (EPR), we have observed non-Kramers ions with giant fine structure splitting of the order of 100 GHz in n-type β-Ga2O3 crystals. These EPR spectra were assigned to Fe2+ ions 5D (3d6) with S = 2. This interpretation was supported by experiments on Fermi level displacement induced by high-energy electron irradiation and photoexcitation of irradiated samples with 405-nm laser light. The values and signs of the basic parameters of the spin Hamiltonian for ions, namely Cr3+ (S = 3/2) and Fe3+ (S = 5/2), were identified, and the order of their spin levels was established. [ABSTRACT FROM AUTHOR]

Phonons are important lattice vibrations that affect the thermal, electronic, and optical properties of materials. In this work, we studied infrared phonon resonance in a prototype van der Waals (vdW) material—hexagonal boron nitride (hBN)—with the thickness ranging from monolayers to bulk, especially on ultra-thin crystals with atomic layers smaller than 20. Our combined experimental and modeling results show a systematic increase in the intensity of in-plane phonon resonance at the increasing number of layers in hBN, with a sensitivity down to one atomic layer. While the thickness-dependence of the phonon resonance reveals the antenna nature of our nanoscope, the linear thickness-scaling of the phonon polariton wavelength indicates the preservation of electromagnetic hyperbolicity in ultra-thin hBN layers. Our conclusions should be generic for fundamental resonances in vdW materials and heterostructures where the number of constituent layers can be conveniently controlled. The thickness-dependent phonon resonance and phonon polaritons revealed in our work also suggest vdW engineering opportunities for desired thermal and nanophotonic functionalities. [ABSTRACT FROM AUTHOR]

The atomically thin two-dimensional (2D) transition-metal dichalcogenide (e.g., MoS2) material can withstand large strains up to 11% to change its energy band structure, thereby further tuning its optical, electrical, and other physical properties. However, the slippage of 2D materials on substrate hammers the further strain tuning of the properties of 2D materials. Hereby, a facile three points approach combined with a dry transfer method that can apply uniaxial strain to two-dimensional materials is provided. The slippage of WSe2 on polycarbonate (PC) substrate can be suppressed by thermally annealing WSe2/PC in low pressure Ar atmosphere above 100 °C for 3 h. Straining cycle evolution experiments revealed that the thermal annealing of (1L) WSe2 could suppress slippage from the surface of the PC. The spectral gauge factor of 1L WSe2 is found to be around -60 meV/%. After thermal treatment, WSe2/PC stacking can survive in DI water for at least 24 h without the degradation of the spectral gauge factor. Dome structures are formed after thermal treatments with the interplay of the viscoelasticity and surface tension of the PC and the 0.4% tensile strain on WSe2, and the RMS roughness of WSe2/PC increased from 820 to 1292 pm, indicating that there could be larger lateral friction force to suppress slippage following thermal annealing. Our findings enrich the strain engineering of 2D materials and their device applications. [ABSTRACT FROM AUTHOR]

It has been revealed in previous studies that helium bubbles have a damaging consequence on the load bearing capabilities of nickel. Shock resistance is the key characteristic of structural materials used in the construction of a nuclear reactor. Herein, atomistic simulations were performed to study the dynamic shock resistance capabilities of single crystal Ni impregnated with helium bubble. The effect of the geometrical configuration of helium bubble on a nickel crystal, which acts as a substrate in which the bubble is lodged, when subjected to shock loading, was studied. It was concluded from the atomistic simulations that the presence of helium bubble with a higher concentration of helium atom leads to a reflection of shock front energy from the shock path. The diameter of the helium bubble at the same concentration of He (the ratio of He atoms to the vacancy created by deleting Ni atoms) is less critical for the shock resistance capabilities of Ni crystal. At lower values of shock impact, the deformation is mainly controlled by dislocation emission, whereas at higher impact velocities, the phase transformation from FCC to BCC is the primary mode of deformation. The analysis presented in this article will help in elucidating the shock resistant capabilities of Ni facing challenges of transmutation. [ABSTRACT FROM AUTHOR]

Conductive ferroelectric domain walls have been the focus of intensive studies in nanoelectronics due to their promising electronic properties. Here, both head-to-head and tail-to-tail domain walls with a large inclination angle (≈ 90 °) were fabricated on the surface of x -cut nominally pure congruent lithium niobate crystals. Our results show that both types of domain walls are conductive, while the conductivity of the head-to-head domain walls is larger than that of the tail-to-tail domain walls by about two orders of magnitude at the same inclination angle of domain walls. [ABSTRACT FROM AUTHOR]

Mn3Ga alloys with different crystal modifications, including a disordered L12-type cubic structure, a D022-tetragonal structure, and a D019-hexagonal structure showing two isomorphic heteromagnetic phases, ε-phase and η-phase, were investigated systematically. We found that the disordered cubic phase and the hexagonal ε-phase can be synthesized with Mn compositions ranging from 70 to 75 at. % by rapid melt-spinning. Moreover, the disordered cubic phase could transform to the tetragonal phase after being subjected to low-temperature postannealing. Most importantly, we found that proper postannealing conditions can enable these different crystal modification phases to transform to the hexagonal η-phase. As a result, the two isomorphic heteromagnetic hexagonal phases are clearly distinguished, and their interesting magnetic and transport properties are discussed. [ABSTRACT FROM AUTHOR]

The background energy spectrum of lutetium oxyorthosilicate/lutetium yttrium oxyorthosilicate scintillation crystals used in positron emission imaging systems is a research topic of great interest owing to the possibility of using its structure to perform detector calibration and quality control without the need of using external radiation sources. In this paper, the background energy spectra for crystals of different sizes and geometries, including cuboids, frusta, cylinders, tetrahedra, and spheres, have been computed. This was done using a previously developed analytical model that requires the photon absorption probabilities for each shape, obtained through simulations using the PENELOPE Monte Carlo code. It has been found that crystals of different geometries, but with the same volume-to-surface area ratio, give rise to very similar background energy spectra, simplifying its computation. In addition, simple ray tracing simulations were performed, and a robust geometrical model was devised to investigate the geometrical grounds of this practical and compelling result. [ABSTRACT FROM AUTHOR]

Gallium oxide (Ga2O3), a promising candidate for high-power electronics, may be doped with Fe to control the native n-type conductivity and produce semi-insulating single-crystalline substrates. Here, intentionally as well as unintentionally Fe-doped β-Ga2O3 crystals grown by the Czochralski (Cz) and the floating zone (FZ) methods are studied. While the Cz samples contain Ir on the order of 1017 cm−3 due to the Ir crucible, the FZ samples are free of this contaminant. Photoinduced electron paramagnetic resonance (EPR) is performed by illuminating the samples with light emitting diodes from 0.7 to 4.7 eV while monitoring the intensity of the EPR signal. The following optical transitions associated with Fe are observed: one between 1 and 2 eV occurs in both Cz and FZ samples, another near 2.5 eV is unique to Cz Ga2O3, and a third near 3 eV appears in FZ material. The transition below 2 eV is the well-studied Fe2+-to-Fe3+ transition, intrinsic to Fe. Near 2.5 and 3 eV, the amount of Fe3+ decreases by capturing electrons excited from other defects present near or below the middle of the bandgap. By comparing Cz and Ir-free FZ crystals, we show that the 2.5 eV transition is primarily caused by Ir in Fe-doped Cz samples, whereas the ∼3 eV transition observed in FZ samples could be caused by isolated or complex intrinsic defects. By differentiating transitions between Cz and FZ material, the results will be relevant to epitaxial films, which do not contain the Ir present in the commonly studied Cz material. [ABSTRACT FROM AUTHOR]

A two-dimensional cross-like phoxonic crystal (PxC) model is proposed, which exhibits simultaneously large complete photonic crystal (PtC) and phononic crystal (PnC) bandgaps. The most salient trait of the structure is the wide range of geometrical parameters compatible with large complete bandgaps. After geometrical optimization, photonic and phononic bandgaps with gap-to-midgap ratios of 11.5% and 90.7% are obtained, respectively. These values are close to the best topology-optimized reported values but are obtained with simple shapes compatible with nanoscale fabrication technology. These characteristics make the convex–concave topology a promising candidate for PxC devices. A cavity is then introduced by filling up one cross-like hole in the 7 × 7 super-cell. PtC and PnC bands with defects appear in the respective large complete bandgaps, confining phonons and photons in the same cavity. Acousto-optic (AO) coupling between photonic and phononic defect modes is further investigated by the finite element method, taking both photoelastic and moving interface mechanisms into consideration. The symmetries of both photonic and phononic modes play a dominant role in the coupling strength. Results show that the strongest linear coupling between a photonic transverse magnetic mode and phononic breathing mode is obtained due to the in-phase superposition in the x and y directions. A quadratic nonlinear coupling is observed when photonic modes are coupled with the phononic stretching mode due to the inverse superposition of x and y directions. Finally, the optomechanical coupling rates relative to zero-point motion are estimated. [ABSTRACT FROM AUTHOR]

Magnonics is now an attractive field which focuses on the dynamic characteristics of magnons, a kind of quasiparticles in magnetic media, and attempts to apply magnons for functional devices. In order to construct magnon-based devices, it is necessary to fabricate materials with specific and tunable magnon bands and bandgaps. Skyrmion-based magnonic crystal is one of the most suitable materials which possess periodical skyrmion structure and show applicative magnon bands and bandgaps. In this review, we provide an overview over recent theoretical and experimental research on skyrmion-based magnonic crystals. We will first provide an introduction of magnonic crystals and magnetic skyrmion. Then, we will show the theoretical and experimental progress on skyrmion-based magnonic crystals and their magnon band characteristics. At the end, we will give an outlook and perspectives of new fascinating fields on topological nontrivial magnon modes, as well as hybrid and quantum magnonic phenomena of skyrmion-based magnonic crystals. [ABSTRACT FROM AUTHOR]

Temperature-dependent acoustic loss Q−1 is studied in partially disordered langasite (LGS, La3Ga5SiO14) and ordered catangasite (CTGS, Ca3TaGa3Si2O14) crystals and compared with previously reported CTGS and langatate (LGT, La3Ga5.5Ta0.5O14) data. Two independent techniques, a contactless tone-burst excitation technique and contacting resonant piezoelectric spectroscopy, are used in this study. Contributions to the measured Q−1(T) are determined through fitting to physics-based functions, and the extracted fit parameters, including the activation energies of the processes, are discussed. It is shown that losses in LGS and CTGS are caused by a superposition of several mechanisms, including intrinsic phonon–phonon loss, point-defect relaxations, and conductivity-related relaxations. [ABSTRACT FROM AUTHOR]

Non-Hermiticity extends the topological phase beyond the given Hermitian structure. Whereas the phases of non-Hermitian topological systems derived from Hermitian components have been extensively explored, the topological properties of an acoustic crystal that occur purely due to non-Hermiticity require further investigation. In this letter, we describe the development of an acoustic crystal with an adjustable loss that is composed of a chain of one-dimensional, coupled acoustic resonators. Each unit cell can contain three or six resonators, which are equivalent to 3 × 3 or 6 × 6 non-Hermitian Hamiltonian matrices, respectively. The topological properties of the crystal were verified by calculating the defined topological invariant, and the states of the edge and interface of the acoustic crystal were obtained by using a practical model. We obtained the states of the edges and the interface for both odd and even numbers of resonators in each unit cell and found that the location of the inductive loss had an important effect on the topological properties. This results here can guide research on advanced wave control for sensing and communication applications. [ABSTRACT FROM AUTHOR]

Normal mode decomposition of atomic vibrations has been used to provide microscopic understanding of thermal transport in amorphous solids for decades. In normal mode methods, it is naturally assumed that atoms vibrate around their equilibrium positions, and that individual normal modes are the fundamental vibrational excitations transporting heat. With the abundance of predictions from normal mode methods and experimental measurements now available, we carefully analyze these calculations in amorphous silicon, a model amorphous solid. We find a number of discrepancies, suggesting that treating individual normal modes as fundamental heat carriers may not be accurate in amorphous solids. Furthermore, our classical and ab initio molecular dynamics simulations of amorphous silicon demonstrate a large degree of atomic diffusion, especially at high temperatures, leading to the conclusion that thermal transport in amorphous solids could be better described starting from the perspectives of liquid physics rather than from crystalline solids. [ABSTRACT FROM AUTHOR]

We present detailed investigations of the structural, elastic, dielectric, and piezoelectric properties of scandium aluminum nitride (ScxAl1−xN) with the wurtzite crystal structure by means of first-principles calculations based on density functional theory in order to enable a detailed comparison to the corresponding physical properties of GaAlN and InAlN. The goal of our approach is to use atomistic simulations to extract the novel solid state characteristics of ScxAl1−xN crystals by the determination of complete sets of coefficients for the elastic, compliance, and piezoelectric tensor and to confirm the theoretical predictions by experimental measurements of selected tensor coefficients. The calculation of the tensor components is accompanied by a detailed analysis of the crystal structures, e.g., average bond length, bond angles, lattice parameters, and mass density in dependence on alloy composition of ScxAl1−xN. If an increasing number of Al atoms of up to x = 0.5 are replaced by Sc atoms, we observe a nonlinear change of the ratio of lattice parameter c (x) a (x) and average bond angles of about 10% and 5%, respectively, which give an indication of an increasing deviation of the crystal structure of ScxAl1−xN from an ideal hexagonal lattice. As a consequence of the deformed crystal structure and the iconicity of the Sc–N bond, we predict a change in value of the elastic coefficient C 33 S c A l N (x) , the piezoelectric coefficient e 33 S c A l N (x) , and the value of spontaneous polarization P S P S c A l N (x) of up to 65%, 150%, and 230%, respectively. Based, on these simulation results, physical features of practical use are derived, like the average bulk, shear, and the Young modulus as well as the reciprocal Young's modulus and Poisson ratio. Furthermore, the spontaneous polarization of ScxAl1−xN is approximated, taking nonlinear effects into account as well as the piezoelectric polarization caused by uniaxial, biaxial, and hydrostatic stresses in dependency on alloy composition and strain. A detailed comparison of the structural and polarization related properties of GaAlN and InAlN allows us to point out the peculiarity of wurtzite ScAlN crystals within the group III-nitrides. [ABSTRACT FROM AUTHOR]

Tilkerodeite and jacutingaite are layered minerals promising for low-power nano-spintronic devices due to their robust topological phases and air stability. Their intralayer and interlayer mechanical properties, of paramount importance for real applications, are here unveiled by first-principles calculations. Their stiffness coefficients, which confirm their lattice stability, and interlayer force constants show that tilkerodeite is weaker against intralayer deformations, slightly difficult to exfoliate, and less lubricant than jacutingaite. Jacutingaite aggregates are more stiff, incompressible, and resistant to shape-change deformations than tilkerodeite, while the latter is more ductile than the former. The wavenumber shifts between corresponding vibration modes in these materials show that tilkerodeite is less stiff than jacutingaite against the atomic displacement of optical silent, infrared- and Raman-active modes, while the opposite was found for their low-frequency breathing and shear rigid-layer modes. Our findings advance the knowledge on the structural properties of new quantum spin Hall materials, key for their use, and explained the unexpected wavenumber redshift of the tilkerodeite Raman spectrum relative to that of jacutingaite observed in experiments. [ABSTRACT FROM AUTHOR]

The propagation behavior of threading dislocations (TDs) and the effects of Burgers vectors in hydride vapor phase epitaxy (HVPE) GaN bulk crystals generated on Na-flux-grown GaN and in a commercially available HVPE-grown GaN bulk crystal were investigated. Analyses based on chemical etching and transmission electron microscopy (TEM) revealed a close correlation between the etch pit sizes and the Burgers vector of these TDs. The existence of TDs with the unique Burgers vector b = 1m + 1c was observed for the first time ever using a large-angle convergent-beam electron diffraction technique and plan-view bright-field scanning TEM. Multi-photon excitation photoluminescence microscopy observations showed that TDs with b = 1c had a meandering morphology in contrast to the linear morphology of TDs with b = 1a, 1a + 1c, or 1m + 1c in both types of HVPE-grown GaN crystals. The inclinations of TDs with b = 1a and 1a + 1c in HVPE-grown GaN on Na-flux-grown GaN were greatly affected by large symmetrical hexagonal hillocks. The TDs with b = 1a were inclined in the slope directions of the hillock planes, while those with b = 1a + 1c were inclined in the a directions parallel or antiparallel to the a component in their Burgers vector. These inclinations were readily explained by the isotropic elastic theory of an individual TD. The hillocks were produced around pairs of parallel mixed TDs for which the a components were opposite to one another. This phenomenon was attributed to inclusions at the interface between the Na-flux-grown GaN substrate and the HVPE-grown layer. The origins of other TDs including unusual ones having b = 1m + 1c are also discussed herein. [ABSTRACT FROM AUTHOR]

Theoretical modeling of phonon transport process in strongly anharmonic materials at a finite temperature needs to accurately capture the effects of lattice anharmonicity. The anharmonicity of potential energy surface would result in not only strong phonon scatterings but also shifts of phonon frequencies and eigenvectors. In this work, we evaluated the roles of anharmonicity-renormalized phonon eigenvectors in predicting phonon transport properties of anharmonic crystals at high temperatures using molecular dynamics-based normal mode analysis (NMA) methods in both time domain and frequency domain. Using PbTe as a model of strongly anharmonic crystal, we analyzed the numerical challenges to extract phonon lifetimes using NMA methods when phonon eigenvectors deviate from their harmonic values at high temperatures. To solve these issues, we proposed and verified a better fitting strategy, Sum-up Spectrum Fitting Method (SSFM) than the original frequency-domain NMA method. SSFM is to project the total spectrum energy density data of all phonon modes onto an inaccurate (harmonic or quasi-harmonic) eigenvector base and then manually sum up the peaks that belong to the same phonon mode (at the same frequency). The SSFM relaxes the requirement for accurate temperature-dependent eigenvectors, making it robust for analyzing strongly anharmonic crystals at high temperatures. [ABSTRACT FROM AUTHOR]

The existence of things is directly related to their structural symmetry in a broad framework ranging from atoms to crystalline materials and from simple cells to complex organisms like humans. However, structural imbalance that occurs through natural or artificial means can provide completely different advantages. Molecules, crystals, and complex structures with structural imbalance constitute the family of Janus-type materials. This perspective provides a comprehensive discussion on the synthesis techniques of Janus-type materials, their use in fields from biology to materials science, and very recent studies on the family of 2D ultrathin graphene-like structures. We believe that, thanks to the advances in experimental techniques, the few-atom-sized off-balanced materials will be indispensable parts of the nanotechnology products that soon will be used in our daily lives. [ABSTRACT FROM AUTHOR]